The He(I) photoelectron spectra and valence electronic structures of η5-C5H5Mn(CO)2N2 and η5-C5H5Mn(CO)2NH3

Dennis L Lichtenberger, Dieter Sellmann, Richard F. Fenske

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

The He(I) photoelectron spectra of η5-C5H5Mn(CO)2N2 and η5-C5H5Mn(CO)2NH3 have been obtained. The general features of these spectra resemble those of the parent carbonyl complex, η5-C5H5Mn(CO)3. The major differences appear in the ionizations associated predominantly with the metal d levels, where shifts in ionization energies and loss of degeneracy reflect the differences in bonding of the nitrogen ligands and a carbonyl ligand with the metal center. Non-empirical molecular orbital calculations were used as an aid for the interpretation of these binding energy shifts. In the case of N2 bound to the metal, the shifts in ionization potentials are predicted with extreme accuracy by the shifts in eigenvalues of the calculations. Thus the electronic structure of transition metal dinitrogen complexes, as compared to carbonyl complexes, is accurately described. The quantitative prediction of binding energy shifts for the amine complex are less satisfactory, although the qualitative behavior is reproduced quite well.

Original languageEnglish (US)
Pages (from-to)253-264
Number of pages12
JournalJournal of Organometallic Chemistry
Volume117
Issue number3
DOIs
StatePublished - Sep 14 1976
Externally publishedYes

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Carbon Monoxide
Photoelectrons
Electronic structure
photoelectrons
Ionization potential
Metals
electronic structure
Binding energy
valence
shift
Ligands
Orbital calculations
Coordination Complexes
Molecular orbitals
Metal complexes
binding energy
Ionization
Amines
Transition metals
metals

ASJC Scopus subject areas

  • Biochemistry
  • Chemical Engineering (miscellaneous)
  • Inorganic Chemistry
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Materials Science (miscellaneous)
  • Materials Chemistry

Cite this

The He(I) photoelectron spectra and valence electronic structures of η5-C5H5Mn(CO)2N2 and η5-C5H5Mn(CO)2NH3. / Lichtenberger, Dennis L; Sellmann, Dieter; Fenske, Richard F.

In: Journal of Organometallic Chemistry, Vol. 117, No. 3, 14.09.1976, p. 253-264.

Research output: Contribution to journalArticle

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abstract = "The He(I) photoelectron spectra of η5-C5H5Mn(CO)2N2 and η5-C5H5Mn(CO)2NH3 have been obtained. The general features of these spectra resemble those of the parent carbonyl complex, η5-C5H5Mn(CO)3. The major differences appear in the ionizations associated predominantly with the metal d levels, where shifts in ionization energies and loss of degeneracy reflect the differences in bonding of the nitrogen ligands and a carbonyl ligand with the metal center. Non-empirical molecular orbital calculations were used as an aid for the interpretation of these binding energy shifts. In the case of N2 bound to the metal, the shifts in ionization potentials are predicted with extreme accuracy by the shifts in eigenvalues of the calculations. Thus the electronic structure of transition metal dinitrogen complexes, as compared to carbonyl complexes, is accurately described. The quantitative prediction of binding energy shifts for the amine complex are less satisfactory, although the qualitative behavior is reproduced quite well.",
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N2 - The He(I) photoelectron spectra of η5-C5H5Mn(CO)2N2 and η5-C5H5Mn(CO)2NH3 have been obtained. The general features of these spectra resemble those of the parent carbonyl complex, η5-C5H5Mn(CO)3. The major differences appear in the ionizations associated predominantly with the metal d levels, where shifts in ionization energies and loss of degeneracy reflect the differences in bonding of the nitrogen ligands and a carbonyl ligand with the metal center. Non-empirical molecular orbital calculations were used as an aid for the interpretation of these binding energy shifts. In the case of N2 bound to the metal, the shifts in ionization potentials are predicted with extreme accuracy by the shifts in eigenvalues of the calculations. Thus the electronic structure of transition metal dinitrogen complexes, as compared to carbonyl complexes, is accurately described. The quantitative prediction of binding energy shifts for the amine complex are less satisfactory, although the qualitative behavior is reproduced quite well.

AB - The He(I) photoelectron spectra of η5-C5H5Mn(CO)2N2 and η5-C5H5Mn(CO)2NH3 have been obtained. The general features of these spectra resemble those of the parent carbonyl complex, η5-C5H5Mn(CO)3. The major differences appear in the ionizations associated predominantly with the metal d levels, where shifts in ionization energies and loss of degeneracy reflect the differences in bonding of the nitrogen ligands and a carbonyl ligand with the metal center. Non-empirical molecular orbital calculations were used as an aid for the interpretation of these binding energy shifts. In the case of N2 bound to the metal, the shifts in ionization potentials are predicted with extreme accuracy by the shifts in eigenvalues of the calculations. Thus the electronic structure of transition metal dinitrogen complexes, as compared to carbonyl complexes, is accurately described. The quantitative prediction of binding energy shifts for the amine complex are less satisfactory, although the qualitative behavior is reproduced quite well.

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